3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole

C29H29FN2O4 — CID 11156027

IUPAC3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole
SMILESCOc1ccc(-n2nc(COc3cc(F)cc(C4(OC)CCOCC4)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C29H29FN2O4/c1-33-26-10-8-25(9-11-26)32-28(21-6-4-3-5-7-21)19-24(31-32)20-36-27-17-22(16-23(30)18-27)29(34-2)12-14-35-15-13-29/h3-11,16-19H,12-15,20H2,1-2H3
InChIKeyQWTBQYLKKFHZCI-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.92
Rot. Bonds8

About 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole

3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole (PubChem CID 11156027) has the molecular formula C29H29FN2O4 and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole.

Molecular Properties

Compound Name3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole
PubChem CID11156027
Molecular FormulaC29H29FN2O4
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole
SMILESCOc1ccc(-n2nc(COc3cc(F)cc(C4(OC)CCOCC4)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C29H29FN2O4/c1-33-26-10-8-25(9-11-26)32-28(21-6-4-3-5-7-21)19-24(31-32)20-36-27-17-22(16-23(30)18-27)29(34-2)12-14-35-15-13-29/h3-11,16-19H,12-15,20H2,1-2H3
InChIKeyQWTBQYLKKFHZCI-UHFFFAOYSA-N
XLogP5.92
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole?
The IUPAC name of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole (CID 11156027) is 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole.
What is the SMILES notation for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole?
The canonical SMILES for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole is COc1ccc(-n2nc(COc3cc(F)cc(C4(OC)CCOCC4)c3)cc2-c2ccccc2)cc1.
What is the InChIKey of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole?
The InChIKey is QWTBQYLKKFHZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O4/c1-33-26-10-8-25(9-11-26)32-28(21-6-4-3-5-7-21)19-24(31-32)20-36-27-17-22(16-23(30)18-27)29(34-2)12-14-35-15-13-29/h3-11,16-19H,12-15,20H2,1-2H3.
What are the key properties of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole?
3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole has a molecular weight of 488.56 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methoxyphenyl)-5-phenylpyrazole is sourced from PubChem (CID 11156027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).